# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7ed0e68f-456a-40bd-ae22-97de4e41bfe0/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for K3Nb3(BO6)2 / P31m (157) / materials id 558828](https://mdr.nims.go.jp/datasets/5b679777-2bfe-4207-a548-8f5575437922) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P31m" number: 157 Hall_symbol: "P 3 -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 8.863142979999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.431571490000000, 7.675706970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.967787050000000 ] # c points: - symbol: K # 1 coordinates: [ 0.403230700000000, 0.000000000000000, 0.502115150000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.403230700000000, 0.502115150000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.596769300000000, 0.596769300000000, 0.502115150000000 ] mass: 39.098300 - symbol: Nb # 4 coordinates: [ 0.000000000000000, 0.752803830000000, 0.986360030000000 ] mass: 92.906380 - symbol: Nb # 5 coordinates: [ 0.247196170000000, 0.247196170000000, 0.986360030000000 ] mass: 92.906380 - symbol: Nb # 6 coordinates: [ 0.752803830000000, 0.000000000000000, 0.986360030000000 ] mass: 92.906380 - symbol: B # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.017623270000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.017623270000000 ] mass: 10.811000 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.735767260000000, 0.513829590000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.188584490000000, 0.685090770000000, 0.017760440000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.496506290000000, 0.811415510000000, 0.017760440000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.178510420000000, 0.012458810000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.685090770000000, 0.188584490000000, 0.017760440000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.314909230000000, 0.503493710000000, 0.017760440000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.178510420000000, 0.000000000000000, 0.012458810000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.821489580000000, 0.821489580000000, 0.012458810000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.503493710000000, 0.314909230000000, 0.017760440000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.264232740000000, 0.264232740000000, 0.513829590000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.811415510000000, 0.496506290000000, 0.017760440000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.735767260000000, 0.000000000000000, 0.513829590000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.112826793187985, 0.065140579487234, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.130281158974468, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.252029654666069 ] # c*unit_cell: lattice: - [ 8.863142979999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.431571490000000, 7.675706970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.967787050000000 ] # c points: - symbol: K # 1 coordinates: [ 0.403230700000000, 0.000000000000000, 0.502115150000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.403230700000000, 0.502115150000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.596769300000000, 0.596769300000000, 0.502115150000000 ] mass: 39.098300 reduced_to: 3 - symbol: Nb # 4 coordinates: [ 0.000000000000000, 0.752803830000000, 0.986360030000000 ] mass: 92.906380 reduced_to: 4 - symbol: Nb # 5 coordinates: [ 0.247196170000000, 0.247196170000000, 0.986360030000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 6 coordinates: [ 0.752803830000000, 0.000000000000000, 0.986360030000000 ] mass: 92.906380 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.017623270000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.017623270000000 ] mass: 10.811000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.735767260000000, 0.513829590000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.188584490000000, 0.685090770000000, 0.017760440000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.496506290000000, 0.811415510000000, 0.017760440000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.178510420000000, 0.012458810000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.685090770000000, 0.188584490000000, 0.017760440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.314909230000000, 0.503493710000000, 0.017760440000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.178510420000000, 0.000000000000000, 0.012458810000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.821489580000000, 0.821489580000000, 0.012458810000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.503493710000000, 0.314909230000000, 0.017760440000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.264232740000000, 0.264232740000000, 0.513829590000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.811415510000000, 0.496506290000000, 0.017760440000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.735767260000000, 0.000000000000000, 0.513829590000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 8.863142979999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.431571490000000, 7.675706970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.903361150000000 ] # c points: - symbol: K # 1 coordinates: [ 0.403230700000000, 0.000000000000000, 0.167371716666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.403230700000000, 0.000000000000000, 0.500705050000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.403230700000000, 0.000000000000000, 0.834038383333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.403230700000000, 0.167371716666667 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.403230700000000, 0.500705050000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 6 coordinates: [ 0.000000000000000, 0.403230700000000, 0.834038383333333 ] mass: 39.098300 reduced_to: 4 - symbol: K # 7 coordinates: [ 0.596769300000000, 0.596769300000000, 0.167371716666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.596769300000000, 0.596769300000000, 0.500705050000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.596769300000000, 0.596769300000000, 0.834038383333333 ] mass: 39.098300 reduced_to: 7 - symbol: Nb # 10 coordinates: [ 0.000000000000000, 0.752803830000000, 0.328786676666667 ] mass: 92.906380 reduced_to: 10 - symbol: Nb # 11 coordinates: [ 0.000000000000000, 0.752803830000000, 0.662120010000000 ] mass: 92.906380 reduced_to: 10 - symbol: Nb # 12 coordinates: [ 0.000000000000000, 0.752803830000000, 0.995453343333333 ] mass: 92.906380 reduced_to: 10 - symbol: Nb # 13 coordinates: [ 0.247196170000000, 0.247196170000000, 0.328786676666667 ] mass: 92.906380 reduced_to: 13 - symbol: Nb # 14 coordinates: [ 0.247196170000000, 0.247196170000000, 0.662120010000000 ] mass: 92.906380 reduced_to: 13 - symbol: Nb # 15 coordinates: [ 0.247196170000000, 0.247196170000000, 0.995453343333333 ] mass: 92.906380 reduced_to: 13 - symbol: Nb # 16 coordinates: [ 0.752803830000000, 0.000000000000000, 0.328786676666667 ] mass: 92.906380 reduced_to: 16 - symbol: Nb # 17 coordinates: [ 0.752803830000000, 0.000000000000000, 0.662120010000000 ] mass: 92.906380 reduced_to: 16 - symbol: Nb # 18 coordinates: [ 0.752803830000000, 0.000000000000000, 0.995453343333333 ] mass: 92.906380 reduced_to: 16 - symbol: B # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.005874423333333 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.339207756666667 ] mass: 10.811000 reduced_to: 19 - symbol: B # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.672541090000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.005874423333333 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.339207756666667 ] mass: 10.811000 reduced_to: 22 - symbol: B # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.672541090000000 ] mass: 10.811000 reduced_to: 22 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.735767260000000, 0.171276530000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.735767260000000, 0.504609863333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.735767260000000, 0.837943196666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.188584490000000, 0.685090770000000, 0.005920146666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.188584490000000, 0.685090770000000, 0.339253480000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 30 coordinates: [ 0.188584490000000, 0.685090770000000, 0.672586813333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 31 coordinates: [ 0.496506290000000, 0.811415510000000, 0.005920146666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.496506290000000, 0.811415510000000, 0.339253480000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.496506290000000, 0.811415510000000, 0.672586813333333 ] mass: 15.999400 reduced_to: 31 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.178510420000000, 0.004152936666667 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.178510420000000, 0.337486270000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.178510420000000, 0.670819603333333 ] mass: 15.999400 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.685090770000000, 0.188584490000000, 0.005920146666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.685090770000000, 0.188584490000000, 0.339253480000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.685090770000000, 0.188584490000000, 0.672586813333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.314909230000000, 0.503493710000000, 0.005920146666667 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.314909230000000, 0.503493710000000, 0.339253480000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.314909230000000, 0.503493710000000, 0.672586813333333 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.178510420000000, 0.000000000000000, 0.004152936666667 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.178510420000000, 0.000000000000000, 0.337486270000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.178510420000000, 0.000000000000000, 0.670819603333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.821489580000000, 0.821489580000000, 0.004152936666667 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.821489580000000, 0.821489580000000, 0.337486270000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.821489580000000, 0.821489580000000, 0.670819603333333 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.503493710000000, 0.314909230000000, 0.005920146666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.503493710000000, 0.314909230000000, 0.339253480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.503493710000000, 0.314909230000000, 0.672586813333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.264232740000000, 0.264232740000000, 0.171276530000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.264232740000000, 0.264232740000000, 0.504609863333333 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.264232740000000, 0.264232740000000, 0.837943196666667 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.811415510000000, 0.496506290000000, 0.005920146666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.811415510000000, 0.496506290000000, 0.339253480000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.811415510000000, 0.496506290000000, 0.672586813333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.735767260000000, 0.000000000000000, 0.171276530000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.735767260000000, 0.000000000000000, 0.504609863333333 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.735767260000000, 0.000000000000000, 0.837943196666667 ] mass: 15.999400 reduced_to: 58born_effective_charge:- # 1 (K) - [ 1.543254860000000, 0.000000000000000, 0.001233830000000 ] - [ 0.000000000000000, 0.945594920000000, 0.000000000000000 ] - [ 0.000024470000000, 0.000000000000000, 1.225436370000000 ]- # 2 (K) - [ 1.095009905000000, -0.258794345160603, -0.000616915000000 ] - [ -0.258794345703681, 1.393839875000000, 0.001068528125073 ] - [ -0.000012235000000, 0.000021191641608, 1.225436370000000 ]- # 3 (K) - [ 1.095009905000000, 0.258794345160603, -0.000616915000000 ] - [ 0.258794345703681, 1.393839875000000, -0.001068528125073 ] - [ -0.000012235000000, -0.000021191641608, 1.225436370000000 ]- # 4 (Nb) - [ 7.081743680000000, -0.652019640000000, -0.159066880000000 ] - [ -0.652019640000000, 7.834631110000000, 0.275511910000000 ] - [ -0.058377860000000, 0.101113420000000, 8.620872009999999 ]- # 5 (Nb) - [ 7.081743680493616, 0.652019638916730, -0.159066872854821 ] - [ 0.652019641653248, 7.834631109506384, -0.275511914125271 ] - [ -0.058377860475405, -0.101113419725525, 8.620872009999999 ]- # 6 (Nb) - [ 8.211074824506385, -0.000000000969119, 0.318133752854821 ] - [ 0.000000000399140, 6.705299965493615, 0.000000004125271 ] - [ 0.116755720475405, -0.000000000274475, 8.620872009999999 ]- # 7 (B) - [ 4.592869490000000, 0.685620950000000, 0.000000000000000 ] - [ -0.685620950000000, 4.592869490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.380304470000000 ]- # 8 (B) - [ 4.592869489376993, -0.685620948920922, 0.000000000000000 ] - [ 0.685620951079079, 4.592869490623007, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.380304470000000 ]- # 9 (O) - [ -1.240264680000000, 0.062076080000000, 0.151733910000000 ] - [ 0.062076080000000, -1.311943970000000, -0.262810850000000 ] - [ 0.090602540000000, -0.156928200000000, -6.686270520000001 ]- # 10 (O) - [ -5.135656040000000, 0.656101210000000, -0.138801940000000 ] - [ 1.258562240000000, -1.862455810000000, 0.047628470000000 ] - [ -0.075780230000000, 0.046184180000000, -1.078858230000000 ]- # 11 (O) - [ -3.509829460925057, -2.197233649458583, 0.110648434920106 ] - [ -1.594772625446289, -3.488282389074943, 0.096391771260689 ] - [ 0.077886788174920, 0.042535514215768, -1.078858230000000 ]- # 12 (O) - [ -4.502365160000000, -1.752932510000000, 0.020517280000000 ] - [ -1.752932510000000, -2.478253050000000, -0.035536970000000 ] - [ 0.055596460000000, -0.096295890000000, -1.255857710000000 ]- # 13 (O) - [ -3.509829460925057, 2.197233649458583, 0.110648434920106 ] - [ 1.594772625446289, -3.488282389074943, -0.096391771260689 ] - [ 0.077886788174920, -0.042535514215768, -1.078858230000000 ]- # 14 (O) - [ -1.851682274074942, 0.637440898420210, 0.028153505079894 ] - [ 1.239901928381052, -5.146429575925057, -0.144020241260689 ] - [ -0.002106558174920, -0.088719694215768, -1.078858230000000 ]- # 15 (O) - [ -1.466196992720381, -0.000000000523120, -0.041034558761234 ] - [ 0.000000003155398, -5.514421217279619, -0.000000000715202 ] - [ -0.111192917107533, -0.000000001669966, -1.255857710000000 ]- # 16 (O) - [ -4.502365162279619, 1.752932505005343, 0.020517278761234 ] - [ 1.752932512362379, -2.478253047720381, 0.035536970715202 ] - [ 0.055596457107533, 0.096295891669966, -1.255857710000000 ]- # 17 (O) - [ -5.135656040000000, -0.656101210000000, -0.138801940000000 ] - [ -1.258562240000000, -1.862455810000000, -0.047628470000000 ] - [ -0.075780230000000, -0.046184180000000, -1.078858230000000 ]- # 18 (O) - [ -1.240264685252645, -0.062076082902350, 0.151733917251372 ] - [ -0.062076083162882, -1.311943964747355, 0.262810845813419 ] - [ 0.090602537912762, 0.156928201205067, -6.686270520000002 ]- # 19 (O) - [ -1.851682274074942, -0.637440898420210, 0.028153505079894 ] - [ -1.239901928381052, -5.146429575925057, 0.144020241260689 ] - [ -0.002106558174920, 0.088719694215768, -1.078858230000000 ]- # 20 (O) - [ -1.347783609747355, 0.000000003097749, -0.303467827251372 ] - [ 0.000000002967483, -1.204425040252645, 0.000000004186582 ] - [ -0.181205077912762, -0.000000001205068, -6.686270520000002 ]dielectric_constant: - [ 4.693692820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.693692820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.662287500000000 ]displacements:- atom: 1 displacement: [ -0.0050000000039347, 0.0086602540355727, 0.0000000000000000 ] forces: - [ 0.0128524000000000, -0.0128535600000000, 0.0001331300000000 ] - [ 0.0002701700000000, -0.0006177900000000, 0.0002500900000000 ] - [ 0.0002700500000000, -0.0006177800000000, 0.0003323600000000 ] - [ 0.0003740400000000, 0.0007254800000000, 0.0002632000000000 ] - [ 0.0001143700000000, 0.0000523700000000, 0.0002126300000000 ] - [ 0.0001145200000000, 0.0000504600000000, 0.0003703800000000 ] - [ -0.0008157100000000, 0.0018857600000000, 0.0002821400000000 ] - [ -0.0001015900000000, 0.0005248800000000, 0.0002789700000000 ] - [ -0.0001031900000000, 0.0005239700000000, 0.0002845600000000 ] - [ 0.0084354700000000, -0.0129995200000000, -0.0021398500000000 ] - [ 0.0057525000000000, -0.0101103400000000, -0.0010003600000000 ] - [ 0.0087683300000000, -0.0128536700000000, -0.0004105500000000 ] - [ -0.0031251300000000, 0.0131891400000000, 0.0074299300000000 ] - [ 0.0052259500000000, 0.0098686800000000, -0.0008901700000000 ] - [ -0.0022997400000000, 0.0133629900000000, -0.0069969500000000 ] - [ -0.0173273600000000, -0.0053034500000000, -0.0060223800000000 ] - [ -0.0117754100000000, -0.0004763100000000, -0.0010281600000000 ] - [ -0.0165330900000000, -0.0052580100000000, 0.0024820800000000 ] - 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